ChemSpider 2D Image | 2-Diethylaminopyridine | C9H14N2

2-Diethylaminopyridine

  • Molecular FormulaC9H14N2
  • Average mass150.221 Da
  • Monoisotopic mass150.115692 Da
  • ChemSpider ID202694

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Diethylaminopyridine
2-Pyridinamine, N,N-diethyl- [ACD/Index Name]
36075-06-6 [RN]
N,N-Diethyl-2-pyridinamin [German] [ACD/IUPAC Name]
N,N-Diethyl-2-pyridinamine [ACD/IUPAC Name]
N,N-Diéthyl-2-pyridinamine [French] [ACD/IUPAC Name]
n,n-diethylpyridin-2-amine
"N,N-DIETHYLPYRIDIN-2-AMINE"|"N,N-DIETHYLPYRIDIN-2-AMINE"
(2R,3S)-2-Amino-3-hydroxy-3-phenylpropionic acid; threo-β-Hydroxy-D-phenylalanine
(2R,3S)-3-PHENYLSERINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC30135 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 227.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 91.1±19.8 °C
Index of Refraction: 1.536
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 6.86
ACD/KOC (pH 5.5): 90.13
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.43
ACD/KOC (pH 7.4): 386.95
Polar Surface Area: 16 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 153.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.112  (Modified Grain method)
    Subcooled liquid VP: 0.128 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  450
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0627e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.920E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -5.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3162
   Biowin2 (Non-Linear Model)     :   0.0481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2794
   Biowin6 (MITI Non-Linear Model):   0.1503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0866
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  17.1 Pa (0.128 mm Hg)
  Log Koa (Koawin est  ): 7.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  1.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-006 
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  0.000988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5169 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  287.8
      Log Koc:  2.459 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.307 (BCF = 20.27)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3626  hours   (151.1 days)
    Half-Life from Model Lake : 3.965E+004  hours   (1652 days)

 Removal In Wastewater Treatment:
    Total removal:               3.46  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.228           5.64         1000       
   Water     21.2            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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